The origin of low bandgap and ferroelectricity of a co-doped BaTiO3

Phuyal, D and Mukherjee, S and Das, S and Jana, S and Kvashnina, KO and Sarma, DD and Rensmo, H and Buortin, SM and Karis, O (2018) The origin of low bandgap and ferroelectricity of a co-doped BaTiO3. In: EPL, 124 (2).

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Abstract

We recently demonstrated the lowest bandgap bulk ferroelectric, BaTi1-x(Mn1/2Nb1/2)(x)O-3, a promising candidate material for visible light absorption in optoelectronic devices. Using a combination of x-ray spectroscopies and density functional theory (DFT) calculations, we here elucidate this compound's electronic structure and the modifications induced by Mn doping. In particular, we are able to rationalize how this compound retains its ferroelectricity even through a significant reduction of the optical gap upon Mn doping. The local electronic structure and atomic coordination are investigated using x-ray absorption at the Ti K, Mn K, and O K edges, which suggests only small distortions to the parent tetragonal ferroelectric system, BaTiO3, thereby providing a clue to the substantial retention of ferroelectricity in spite of doping. Features at the Ti K edge, which are sensitive to local symmetry and an indication of Ti off-centering within the Ti-O-6 octahedra, show modest changes with doping and strongly corroborates our measured polarization values. Resonant photoelectron spectroscopy results suggest the origin of the reduction of the bandgap in terms of newly created Mn d bands that hybridize with O 2p states. X-ray absorption spectra at the O K edge provide evidence for new states below the conduction band of the parent compound, illustrating additional contributions facilitating bandgap reduction. Copyright (C) EPLA, 2018

Item Type:	Journal Article
Publication:	EPL
Publisher:	IOP PUBLISHING LTD
Additional Information:	Copyright of this article belongs to IOP PUBLISHING LTD
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	23 Dec 2018 06:46
Last Modified:	23 Dec 2018 06:46
URI:	http://eprints.iisc.ac.in/id/eprint/61253

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